Structures and stability of novel transition-metal (M=Co,Rh,CoandIr) borides

Yachun Wang, Lailei Wu, Yangzheng Lin, Qingyang Hu, Zhiping Li, Hanyu Liu, Yunkun Zhang, Huiyang Gou, Yansun Yao, Jingwu Zhang, Faming Gao, and Ho-kwang Mao
Phys. Rev. B 92, 174106 – Published 9 November 2015
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Abstract

Recent progress of high-pressure technology enables the synthesis of novel metal borides with diverse compositions and interesting properties. A precise characterization of these borides, however, is sometimes hindered by multiphase intergrowth and grain-size limitation in the synthesis process. Here, we theoretically explored new transition-metal borides (M=Co, Rh, and Ir) using a global structure searching method and discovered a series of stable compounds in this family. The predicted phases display a rich variety of stoichiometries and distinct boron networks resulting from the electron-deficient environments. Significantly, we identified a new IrB1.25 structure as the long-sought structure of the first synthesized Ir-B compound. The simulated x-ray diffraction pattern of the proposed IrB1.25 structure matches well with the experiment, and the convex hull calculation establishes its thermodynamic stability. Results of the present paper should advance the understanding of transition-metal borides and stimulate experimental explorations of these new and promising materials.

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  • Received 4 August 2015
  • Revised 17 September 2015

DOI:https://doi.org/10.1103/PhysRevB.92.174106

©2015 American Physical Society

Authors & Affiliations

Yachun Wang1, Lailei Wu1, Yangzheng Lin2, Qingyang Hu2,3, Zhiping Li4, Hanyu Liu5, Yunkun Zhang1, Huiyang Gou2,3,*, Yansun Yao5,6,†, Jingwu Zhang1, Faming Gao4, and Ho-kwang Mao2,3

  • 1Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004, People's Republic of China
  • 2Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, D.C. 20015, USA
  • 3Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, People's Republic of China
  • 4Key Laboratory of Applied Chemistry, College of Environmental and Chemical Engineering, Yanshan University, Qinhuangdao 066004, People's Republic of China
  • 5Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Canada, S7N 5E2
  • 6Canadian Light Source, Saskatoon, Canada, S7N 2V3

  • *Author to whom correspondence should be addressed: Huiyang.gou@gmail.com
  • yansun.yao@usask.ca

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Issue

Vol. 92, Iss. 17 — 1 November 2015

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